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16 results in Keywords: Protein-Ligand Binding

Biological and Medicinal Chemistry

Working Paper

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal, Alexandre Perera-Lluna

Version 1 posted 27 September 2018

674

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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

759

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Theoretical and Computational Chemistry

Working Paper

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Stefan Holderbach, Lukas Adam, Bhyravabhotla Jayaram, Rebecca Wade, Goutam Mukherjee

Version 2 posted 01 September 2020

895

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Theoretical and Computational Chemistry

Working Paper

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Paul Kim, Robin Winter, Djork-Arné Clevert

Version 1 posted 08 January 2020

1,762

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Citations

Biological and Medicinal Chemistry

Working Paper

Roles of Water Molecules in STING Activation: A Computational Perspective

Hannah Gates, Rachel Payne, Haley Pfeifer, Lyly Le, Silvia Crivelli, Masakatsu Watanabe

Version 1 posted 02 September 2024

106

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Theoretical and Computational Chemistry

Working Paper

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Martin Vögele, Bin W. Zhang, Jonas Kaindl, Lingle Wang

Version 2 posted 27 September 2023

1,171

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Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

920

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Theoretical and Computational Chemistry

Working Paper

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

530

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Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

508

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Theoretical and Computational Chemistry

Working Paper

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang

Version 3 posted 21 December 2022

4,006

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16 results in Protein-Ligand Binding in Keywords: Protein-Ligand Binding

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

Simulating Protein-Ligand Binding with Neural Network Potentials

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Roles of Water Molecules in STING Activation: A Computational Perspective

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

16 results in Keywords: Protein-Ligand Binding